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Halityloside F

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID c6073600-1eb5-486a-b255-e8d751e68b51
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (3S,5S,6R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol
SMILES (Canonical) CC(C)C(CCC(C)C1CC(C2C1(CCC3C2(CC(C4C3(CCC(C4)O)C)O)O)C)O)OC5C(C(C(O5)CO)O)OC6C(C(C(CO6)OC)O)OC
SMILES (Isomeric) C[C@H](CC[C@@H](C(C)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)OC)O)OC)[C@H]3C[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@]4(C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)O)C)O
InChI InChI=1S/C39H68O13/c1-19(2)26(50-36-33(30(44)27(17-40)51-36)52-35-32(48-7)31(45)28(47-6)18-49-35)9-8-20(3)22-15-24(42)34-38(22,5)13-11-29-37(4)12-10-21(41)14-23(37)25(43)16-39(29,34)46/h19-36,40-46H,8-18H2,1-7H3/t20-,21+,22-,23-,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-,37+,38-,39+/m1/s1
InChI Key VLALYUCTTSXBPR-GTWYYQACSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H68O13
Molecular Weight 744.90 g/mol
Exact Mass 744.46599222 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 1.73
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 12

Synonyms

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CHEMBL446839

2D Structure

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2D Structure of Halityloside F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6947 69.47%
Caco-2 - 0.8720 87.20%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6420 64.20%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8135 81.35%
OATP1B3 inhibitior + 0.9277 92.77%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.5895 58.95%
P-glycoprotein inhibitior + 0.7311 73.11%
P-glycoprotein substrate + 0.6659 66.59%
CYP3A4 substrate + 0.7532 75.32%
CYP2C9 substrate - 0.7983 79.83%
CYP2D6 substrate - 0.8326 83.26%
CYP3A4 inhibition - 0.9148 91.48%
CYP2C9 inhibition - 0.8608 86.08%
CYP2C19 inhibition - 0.8690 86.90%
CYP2D6 inhibition - 0.9467 94.67%
CYP1A2 inhibition - 0.9289 92.89%
CYP2C8 inhibition + 0.5832 58.32%
CYP inhibitory promiscuity - 0.9345 93.45%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6048 60.48%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9154 91.54%
Skin irritation - 0.7286 72.86%
Skin corrosion - 0.9523 95.23%
Ames mutagenesis - 0.5978 59.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7501 75.01%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.7420 74.20%
skin sensitisation - 0.9243 92.43%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.7230 72.30%
Acute Oral Toxicity (c) I 0.6946 69.46%
Estrogen receptor binding + 0.7108 71.08%
Androgen receptor binding + 0.7030 70.30%
Thyroid receptor binding - 0.5955 59.55%
Glucocorticoid receptor binding - 0.5066 50.66%
Aromatase binding + 0.6085 60.85%
PPAR gamma + 0.6787 67.87%
Honey bee toxicity - 0.5766 57.66%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.6555 65.55%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL226 P30542 Adenosine A1 receptor 98.39% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.59% 91.11%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 97.20% 95.58%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.68% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.26% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.09% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.85% 97.09%
CHEMBL233 P35372 Mu opioid receptor 93.30% 97.93%
CHEMBL204 P00734 Thrombin 92.27% 96.01%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.22% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 88.96% 98.10%
CHEMBL4581 P52732 Kinesin-like protein 1 88.46% 93.18%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.14% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.04% 97.14%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.93% 92.86%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 86.92% 99.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.01% 95.89%
CHEMBL1871 P10275 Androgen Receptor 85.69% 96.43%
CHEMBL2581 P07339 Cathepsin D 85.17% 98.95%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.97% 92.78%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.72% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.61% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.38% 89.05%
CHEMBL2996 Q05655 Protein kinase C delta 84.36% 97.79%
CHEMBL4105786 P41182 B-cell lymphoma 6 protein 83.78% 92.86%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 83.68% 95.36%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.44% 97.28%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.31% 97.29%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 83.04% 95.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.02% 91.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.00% 95.50%
CHEMBL1937 Q92769 Histone deacetylase 2 81.95% 94.75%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 81.40% 97.86%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.36% 92.88%
CHEMBL4302 P08183 P-glycoprotein 1 81.21% 92.98%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.08% 97.53%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.52% 94.66%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.38% 99.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.10% 91.24%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 21674184
LOTUS LTS0216244
wikiData Q105288235